Geometry-Dependent Insertion Forces on Particles in Swollen Polymer Brushes

Sissi de Beer, Liz Ida Sien Mensink, B.D. Kieviet

Research output: Contribution to journalArticleAcademicpeer-review

8 Citations (Scopus)
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Abstract

We present molecular dynamics simulations in which we determine the forces on cubes, rods, discs, and spheres that are included in polymer brushes at different distances from the anchoring surface. We show that one can predict the forces on such particles by combining multiple theoretical models that consider (1) the excluded volume interaction caused by the presence of a polymer cavity in the brush, (2) the surface tension due to the created particle–polymer interface, and (3) a correction to the pressure gradient over the particle surface induced by a streamlining effect on the polymer paths. Our description of the distance-dependent inclusion free energy and force for spherical and nonspherical particles in polymer brushes might ultimately aid in the development of brush-based sensors and filters, which rely on enhancing or preventing the entrapment of arbitrarily shaped particles
Original languageEnglish
Pages (from-to)1070-1078
JournalMacromolecules
Volume49
Issue number3
DOIs
Publication statusPublished - 2016

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Brushes
Polymers
Geometry
Pressure gradient
Free energy
Surface tension
Molecular dynamics
Sensors
Computer simulation

Keywords

  • METIS-319695
  • IR-103398

Cite this

de Beer, Sissi ; Mensink, Liz Ida Sien ; Kieviet, B.D. / Geometry-Dependent Insertion Forces on Particles in Swollen Polymer Brushes. In: Macromolecules. 2016 ; Vol. 49, No. 3. pp. 1070-1078.
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Geometry-Dependent Insertion Forces on Particles in Swollen Polymer Brushes. / de Beer, Sissi ; Mensink, Liz Ida Sien; Kieviet, B.D.

In: Macromolecules, Vol. 49, No. 3, 2016, p. 1070-1078.

Research output: Contribution to journalArticleAcademicpeer-review

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N2 - We present molecular dynamics simulations in which we determine the forces on cubes, rods, discs, and spheres that are included in polymer brushes at different distances from the anchoring surface. We show that one can predict the forces on such particles by combining multiple theoretical models that consider (1) the excluded volume interaction caused by the presence of a polymer cavity in the brush, (2) the surface tension due to the created particle–polymer interface, and (3) a correction to the pressure gradient over the particle surface induced by a streamlining effect on the polymer paths. Our description of the distance-dependent inclusion free energy and force for spherical and nonspherical particles in polymer brushes might ultimately aid in the development of brush-based sensors and filters, which rely on enhancing or preventing the entrapment of arbitrarily shaped particles

AB - We present molecular dynamics simulations in which we determine the forces on cubes, rods, discs, and spheres that are included in polymer brushes at different distances from the anchoring surface. We show that one can predict the forces on such particles by combining multiple theoretical models that consider (1) the excluded volume interaction caused by the presence of a polymer cavity in the brush, (2) the surface tension due to the created particle–polymer interface, and (3) a correction to the pressure gradient over the particle surface induced by a streamlining effect on the polymer paths. Our description of the distance-dependent inclusion free energy and force for spherical and nonspherical particles in polymer brushes might ultimately aid in the development of brush-based sensors and filters, which rely on enhancing or preventing the entrapment of arbitrarily shaped particles

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